User:Dennisvd@nikhef.nl/VASP

Compiling Openmpi on stoomboot

• Make sure the settings for the Intel compiler are correct. I've added this snippet to my .bash_profile:

if [ -f /opt/intel/composer_xe_2013.5.192/bin/compilervars.sh ]; then
    . /opt/intel/composer_xe_2013.5.192/bin/compilervars.sh intel64
fi

• Download the latest stable version of OpenMPI.

wget http://www.open-mpi.org/software/ompi/v1.6/downloads/openmpi-1.6.5.tar.bz2

• Unpack and configure

tar xfj openmpi-1.6.5.tar.bz2
cd openmpi-1.6.5
mkdir build
cd build
../configure --prefix=/project/detrd/vasp/openmpi-1.6.5 CC=icc CXX=icpc F77=ifort FC=ifort

• Build and deploy

make all
make install

Note: I'm not sure if openmpi still depends on torque-devel for tm.h. I've installed torque-devel on stbc-i1. (It appears this is still required.)

The following snippet sets the paths for openmpi use.

if [ -f /project/detrd/vasp/openmpi-1.6.5 ]; then
    export LD_LIBRARY_PATH="/project/detrd/vasp/openmpi-1.6.5/lib:$LD_LIBRARY_PATH"
    export PATH="/project/detrd/vasp/openmpi-1.6.5/bin:$PATH"
fi

Now vasp could be compiled.